2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide

Base Information

• Chemical Name: 2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide
• CAS No.: 5128-28-9
• Molecular Formula: C₆H₂N₄O₆
• Molecular Weight: 226.105
• Hs Code.: 2934999090
• European Community (EC) Number: 700-179-1
• Wikidata: Q81990956
• Mol file: 5128-28-9.mol

Synonyms:5128-28-9;4,6-Dinitrobenzofuroxane;4,6-dinitro-1-oxido-2,1,3-benzoxadiazol-1-ium;2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide;C6H2N4O6;4,6-Dinitro-2,1,3-benzoxadiazole 1-oxide;SCHEMBL3500427;YHBBUAULQKLKMW-UHFFFAOYSA-;C6-H2-N4-O6;STL335621;AKOS022141988;Benzofurazan, 4,6-dinitro-, 1-oxide;EC 700-179-1;4,6-DINITRO-2,1,3-BENZOXADIAZOL-1-IUM-1-OLATE

Chemical Property of 2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide

Chemical Property:

• Vapor Pressure: 2.6E-07mmHg at 25°C
• Melting Point: 172°C
• Refractive Index: 1.6900 (estimate)
• Boiling Point: 433.4°C at 760 mmHg
• PKA: -0.94±0.50(Predicted)
• Flash Point: 215.9°C
• PSA: 143.13000
• Density: 2.21g/cm³
• LogP: 2.11910
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 225.99743380
• Heavy Atom Count: 16
• Complexity: 313

Purity/Quality:

99.9% ^*data from raw suppliers

4,6-DINITROBENZOFURAZAN, 1-OXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C2=NO[N+](=C21)[O-])[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide

There total 18 articles about 2,1,3-Benzoxadiazole, 4,6-dinitro-, 1-oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

picryl hydroxylamine potassium salt → 4,6-dinitrobenzofuroxan (5128-28-9,3439-98-3,68777-72-0)

Guidance literature:

With 2,4,6-trinitrochlorobenzene; In methanol; at 45 - 50 ℃; for 1.5h;

DOI:10.1007/BF01169263

Reference yield: 93.0%

1,2,3,5-tetranitrobenzene (3698-53-1) → 4,6-dinitrobenzofuroxan (5128-28-9,3439-98-3,68777-72-0) + 2,4,6-Trinitrophenol (88-89-1)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In methanol; at 45 - 50 ℃; for 1h;

DOI:10.1023/B:RJAC.0000038831.33314.e8

Reference yield: 40.0%

benzofuroxan → 4,6-dinitrobenzofuroxan (5128-28-9,3439-98-3,68777-72-0) + 4-nitrobenzofuroxan (18771-85-2)

Guidance literature:

With dihydrogen peroxide; nitric acid; at 25 ℃; for 72h;

upstream raw materials:

benzofurazan oxide

2,4,6-trinitrochlorobenzene

naphthalene; compound with 2-chloro-1,3,5-trinitro-benzene

5-nitrobenzofuroxane

Downstream raw materials:

C₇H₅N₄O₇^(1-)

potassium 4-methoxy-5,7-dinitro-4,5-dihydrobenzofurazanide 3-oxide

C₁₁H₇N₄O₈^(1-)

C₁₂H₇N₄O₇^(1-)

Refernces

• 1、 Fu, Xiao-Long,Fan, Xue-Zhong,Wang, Bo-Zhou,Huo, Huan,Li, Ji-Zhen,Hu, Rong-Zu. "Thermal behavior, decomposition mechanism and thermal safety of 5,7-diamino-4,6-dinitrobenzenfuroxan (CL-14)". . p. 993 - 1001. Retrieved 2016/07/06.
• 2、 Crampton, Michael R.,Rabbitt, Lynsey C.. "The reactions of 4,6-dinitrobenzofuroxan with sulfite ions in water; cis-trans isomerism in the 1:2 adducts". . p. 2169 - 2170. Retrieved 2007/10/03.